4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol

C16H13N3O2S — CID 135444822

IUPAC4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1Cc1ccco1
InChIInChI=1S/C16H13N3O2S/c17-15-14(16-18-11-5-1-2-6-13(11)22-16)12(20)9-19(15)8-10-4-3-7-21-10/h1-7,17,20H,8-9H2/b17-15-
InChIKeyAYDWEWMNDMZHCI-ICFOKQHNSA-N
MW311.37 g/mol
LogP3.65
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135444822) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135444822
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1Cc1ccco1
InChIInChI=1S/C16H13N3O2S/c17-15-14(16-18-11-5-1-2-6-13(11)22-16)12(20)9-19(15)8-10-4-3-7-21-10/h1-7,17,20H,8-9H2/b17-15-
InChIKeyAYDWEWMNDMZHCI-ICFOKQHNSA-N
XLogP3.65
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol (CID 135444822) is 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1Cc1ccco1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is AYDWEWMNDMZHCI-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-15-14(16-18-11-5-1-2-6-13(11)22-16)12(20)9-19(15)8-10-4-3-7-21-10/h1-7,17,20H,8-9H2/b17-15-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 311.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135444822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).